/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "gtest/gtest.h" #include "gmock/gmock.h" #include "fmt/format.h" #include "utils.h" #include "../testing/core.h" #include "../testing/systems/melt.h" #include "../testing/utils.h" #include using ::testing::Eq; char * BINARY2TXT_BINARY = nullptr; class DumpAtomTest : public MeltTest { std::string dump_style = "atom"; public: void enable_triclinic() { if (!verbose) ::testing::internal::CaptureStdout(); command("change_box all triclinic"); if (!verbose) ::testing::internal::GetCapturedStdout(); } void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps) { if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id all {} 1 {}", dump_style, dump_file)); if (!dump_modify_options.empty()) { command(fmt::format("dump_modify id {}", dump_modify_options)); } command(fmt::format("run {}", ntimesteps)); if (!verbose) ::testing::internal::GetCapturedStdout(); } void generate_text_and_binary_dump(std::string text_file, std::string binary_file, std::string dump_modify_options, int ntimesteps) { if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); command(fmt::format("dump id1 all {} 1 {}", dump_style, binary_file)); if (!dump_modify_options.empty()) { command(fmt::format("dump_modify id0 {}", dump_modify_options)); command(fmt::format("dump_modify id1 {}", dump_modify_options)); } command(fmt::format("run {}", ntimesteps)); if (!verbose) ::testing::internal::GetCapturedStdout(); } std::string convert_binary_to_text(std::string binary_file) { if (!verbose) ::testing::internal::CaptureStdout(); std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file); system(cmdline.c_str()); if (!verbose) ::testing::internal::GetCapturedStdout(); return fmt::format("{}.txt", binary_file); } }; TEST_F(DumpAtomTest, run0) { auto dump_file = "dump_run0.melt"; generate_dump(dump_file, "scale yes image no", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); ASSERT_THAT(lines[9], Eq("1 1 0 0 0")); delete_file(dump_file); } TEST_F(DumpAtomTest, format_line_run0) { auto dump_file = "dump_format_line_run0.melt"; generate_dump(dump_file, "format line \"%d %d %20.15g %g %g\" scale yes image no", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); ASSERT_THAT(lines[9], Eq("1 1 0 0 0")); delete_file(dump_file); } TEST_F(DumpAtomTest, no_scale_run0) { auto dump_file = "dump_no_scale_run0.melt"; generate_dump(dump_file, "scale no", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, no_buffer_no_scale_run0) { auto dump_file = "dump_no_buffer_no_scale_run0.melt"; generate_dump(dump_file, "scale no", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, no_buffer_with_scale_run0) { auto dump_file = "dump_no_buffer_with_scale_run0.melt"; generate_dump(dump_file, "buffer no scale yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, with_image_run0) { auto dump_file = "dump_with_image_run0.melt"; generate_dump(dump_file, "scale no image yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type x y z ix iy iz")); ASSERT_EQ(utils::split_words(lines[9]).size(), 8); delete_file(dump_file); } TEST_F(DumpAtomTest, with_units_run0) { auto dump_file = "dump_with_units_run0.melt"; generate_dump(dump_file, "scale no units yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 43); ASSERT_THAT(lines[0], Eq("ITEM: UNITS")); ASSERT_THAT(lines[1], Eq("lj")); ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z")); ASSERT_EQ(utils::split_words(lines[11]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, with_time_run0) { auto dump_file = "dump_with_time_run0.melt"; generate_dump(dump_file, "scale no time yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 43); ASSERT_THAT(lines[0], Eq("ITEM: TIME")); ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z")); ASSERT_EQ(utils::split_words(lines[11]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, with_units_run1) { auto dump_file = "dump_with_units_run1.melt"; generate_dump(dump_file, "scale no units yes", 1); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 84); ASSERT_THAT(lines[0], Eq("ITEM: UNITS")); ASSERT_THAT(lines[1], Eq("lj")); ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type x y z")); ASSERT_EQ(utils::split_words(lines[11]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0) { auto dump_file = "dump_no_buffer_with_scale_and_image_run0.melt"; generate_dump(dump_file, "buffer no scale yes image yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs ix iy iz")); ASSERT_EQ(utils::split_words(lines[9]).size(), 8); delete_file(dump_file); } TEST_F(DumpAtomTest, triclinic_run0) { auto dump_file = "dump_triclinic_run0.melt"; enable_triclinic(); generate_dump(dump_file, "", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 3); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[9]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, triclinic_with_units_run0) { auto dump_file = "dump_triclinic_with_units_run0.melt"; enable_triclinic(); generate_dump(dump_file, "units yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 43); ASSERT_THAT(lines[0], Eq("ITEM: UNITS")); ASSERT_THAT(lines[1], Eq("lj")); ASSERT_THAT(lines[6], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp")); ASSERT_EQ(utils::split_words(lines[7]).size(), 3); ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[11]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, triclinic_with_time_run0) { auto dump_file = "dump_triclinic_with_time_run0.melt"; enable_triclinic(); generate_dump(dump_file, "time yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 43); ASSERT_THAT(lines[0], Eq("ITEM: TIME")); ASSERT_THAT(lines[6], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp")); ASSERT_EQ(utils::split_words(lines[7]).size(), 3); ASSERT_THAT(lines[10], Eq("ITEM: ATOMS id type xs ys zs")); ASSERT_EQ(utils::split_words(lines[11]).size(), 5); delete_file(dump_file); } TEST_F(DumpAtomTest, triclinic_with_image_run0) { auto dump_file = "dump_triclinic_with_image_run0.melt"; enable_triclinic(); generate_dump(dump_file, "image yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 41); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 3); ASSERT_THAT(lines[8], Eq("ITEM: ATOMS id type xs ys zs ix iy iz")); ASSERT_EQ(utils::split_words(lines[9]).size(), 8); delete_file(dump_file); } //------------------------------------------------------------------------------------------------- // binary formats //------------------------------------------------------------------------------------------------- TEST_F(DumpAtomTest, binary_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_run0.melt"; auto binary_file = "dump_binary_run0.melt.bin"; generate_text_and_binary_dump(text_file, binary_file, "", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_with_units_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_with_units_run0.melt"; auto binary_file = "dump_binary_with_units_run0.melt.bin"; generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_with_time_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_with_time_run0.melt"; auto binary_file = "dump_binary_with_time_run0.melt.bin"; generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_triclinic_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_tri_run0.melt"; auto binary_file = "dump_binary_tri_run0.melt.bin"; enable_triclinic(); generate_text_and_binary_dump(text_file, binary_file, "", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_triclinic_with_units_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_tri_with_units_run0.melt"; auto binary_file = "dump_binary_tri_with_units_run0.melt.bin"; enable_triclinic(); generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_triclinic_with_time_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_tri_with_time_run0.melt"; auto binary_file = "dump_binary_tri_with_time_run0.melt.bin"; enable_triclinic(); generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, binary_triclinic_with_image_run0) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto text_file = "dump_text_tri_with_image_run0.melt"; auto binary_file = "dump_binary_tri_with_image_run0.melt.bin"; enable_triclinic(); generate_text_and_binary_dump(text_file, binary_file, "image yes", 0); ASSERT_FILE_EXISTS(text_file); ASSERT_FILE_EXISTS(binary_file); auto converted_file = convert_binary_to_text(binary_file); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); delete_file(binary_file); delete_file(converted_file); } TEST_F(DumpAtomTest, run1) { auto dump_file = "dump_run1.melt"; generate_dump(dump_file, "", 1); ASSERT_FILE_EXISTS(dump_file); ASSERT_EQ(count_lines(dump_file), 82); delete_file(dump_file); } TEST_F(DumpAtomTest, run2) { auto dump_file = "dump_run2.melt"; generate_dump(dump_file, "", 2); ASSERT_FILE_EXISTS(dump_file); ASSERT_EQ(count_lines(dump_file), 123); delete_file(dump_file); } TEST_F(DumpAtomTest, multi_file_run1) { auto dump_file = "dump_run1_*.melt"; generate_dump(dump_file, "", 1); ASSERT_FILE_EXISTS("dump_run1_0.melt"); ASSERT_FILE_EXISTS("dump_run1_1.melt"); ASSERT_EQ(count_lines("dump_run1_0.melt"), 41); ASSERT_EQ(count_lines("dump_run1_1.melt"), 41); delete_file("dump_run1_0.melt"); delete_file("dump_run1_1.melt"); } TEST_F(DumpAtomTest, per_processor_file_run1) { auto dump_file = "dump_run1_p%.melt"; generate_dump(dump_file, "", 1); ASSERT_FILE_EXISTS("dump_run1_p0.melt"); ASSERT_EQ(count_lines("dump_run1_p0.melt"), 82); delete_file("dump_run1_p0.melt"); } TEST_F(DumpAtomTest, per_processor_multi_file_run1) { auto dump_file = "dump_run1_p%_*.melt"; generate_dump(dump_file, "", 1); ASSERT_FILE_EXISTS("dump_run1_p0_0.melt"); ASSERT_FILE_EXISTS("dump_run1_p0_1.melt"); ASSERT_EQ(count_lines("dump_run1_p0_0.melt"), 41); ASSERT_EQ(count_lines("dump_run1_p0_1.melt"), 41); delete_file("dump_run1_p0_0.melt"); delete_file("dump_run1_p0_1.melt"); } TEST_F(DumpAtomTest, dump_modify_scale_invalid) { if (!verbose) ::testing::internal::CaptureStdout(); command("dump id all atom 1 dump.txt"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id scale true");); } TEST_F(DumpAtomTest, dump_modify_image_invalid) { if (!verbose) ::testing::internal::CaptureStdout(); command("dump id all atom 1 dump.txt"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id image true");); } TEST_F(DumpAtomTest, dump_modify_invalid) { if (!verbose) ::testing::internal::CaptureStdout(); command("dump id all atom 1 dump.txt"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id true");); } TEST_F(DumpAtomTest, write_dump) { auto reference = "dump_ref_run0.melt"; auto dump_file = "write_dump_atom_run0.melt"; if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id all atom 1 {}", reference)); command("dump_modify id scale no units yes"); command("run 0"); command("write_dump all atom write_dump_atom_run*.melt modify scale no units yes"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_FILE_EXISTS(reference); ASSERT_FILE_EXISTS(dump_file); ASSERT_FILE_EQUAL(reference, dump_file); delete_file(reference); delete_file(dump_file); } TEST_F(DumpAtomTest, binary_write_dump) { if(!BINARY2TXT_BINARY) GTEST_SKIP(); auto reference = "dump_run0.melt.bin"; auto dump_file = "write_dump_atom_run0_p0.melt.bin"; if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id all atom 1 {}", reference)); command("dump_modify id scale no units yes"); command("run 0"); command("write_dump all atom write_dump_atom_run*_p%.melt.bin modify scale no units yes"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_FILE_EXISTS(reference); ASSERT_FILE_EXISTS(dump_file); auto reference_txt = convert_binary_to_text(reference); auto dump_file_txt = convert_binary_to_text(dump_file); ASSERT_FILE_EXISTS(reference_txt); ASSERT_FILE_EXISTS(dump_file_txt); ASSERT_FILE_EQUAL(reference_txt, dump_file_txt); delete_file(reference_txt); delete_file(dump_file_txt); delete_file(reference); delete_file(dump_file); } int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY"); if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }